Charge constrained density functional molecular dynamics for simulation of condensed phase electron transfer reactions

Constrained density functional theory based configuration interaction improves the prediction of reaction barrier heights

(2009) Qin Wu et al.   JOURNAL OF CHEMICAL PHYSICS

Evaluation of Electronic Coupling in Transition-Metal Systems Using DFT: Application to the Hexa-Aquo Ferric−Ferrous Redox Couple

(2009) Agostino Migliore et al.   Journal of Chemical Theory and Computation

Intrinsic Hole Migration Rates in TiO2 from Density Functional Theory

(2009) N. Aaron Deskins et al.   Journal of Physical Chemistry C

Controlling spin contamination using constrained density functional theory

(2008) J. R. Schmidt et al.   JOURNAL OF CHEMICAL PHYSICS

Cuaq+/Cuaq2+Redox Reaction Exhibits Strong Nonlinear Solvent Response Due to Change in Coordination Number

(2008) Jochen Blumberger   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Reorganization free energies and quantum corrections for a model electron self-exchange reaction: comparison of polarizable and non-polarizable solvent models

(2008) Jochen Blumberger et al.   MOLECULAR PHYSICS

Localization and Delocalization Errors in Density Functional Theory and Implications for Band-Gap Prediction

(2008) Paula Mori-Sánchez et al.   PHYSICAL REVIEW LETTERS

Insights into Current Limitations of Density Functional Theory

(2008) A. J. Cohen et al.   SCIENCE